NMPC 473-6-methoxyquinolin-1-oxide (253821)
  -OEChem-11112300563D

 22 23  0     0  0  0  0  0  0999 V2000
    3.3105    0.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -2.1073   -0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0316   -0.8748   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3533    0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    1.2501   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -1.4612    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    0.2715   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    1.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -1.0797    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    1.4418    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219    0.0883   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    2.3001   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -2.5220    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    2.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -1.8865    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    2.1831    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -0.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143   -1.0162    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    0.0626   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142   -1.0164   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  CHG  2   2  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
253821

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 -0.06
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.75
3 0.57
5 0.09
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 anion
6 3 4 5 9 11 12 rings
6 4 5 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0003DF7D00000001

> <PUBCHEM_MMFF94_ENERGY>
45.5102

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.325

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413385432474225296
10967382 1 18338798901187908199
11132069 177 18410569578894989112
11206711 2 18409728490822072101
12032990 46 18338521953228378154
13024252 1 15213022635333890213
13380535 21 18340780225504868534
13380535 76 18340202986205880991
14325111 11 18410855460582024320
14614273 12 18188484675276623949
15219456 202 18130232540831811078
15536298 74 18270398262030011498
15775835 57 18336268933527825936
16945 1 18410575063388858405
20201158 50 18341612594408923255
20510252 161 18271527584619425752
20588541 1 18341051822046242413
20871998 184 18201441414961807055
21501502 16 18338793390750369594
2334 1 18050568739943089645
23402539 116 18271516551275554253
23402655 69 18197200470308100101
23463225 33 18334574595221389202
23552423 10 18260830461614805909
23559900 14 18271804589342146448
2748010 2 18123182665484722869
3312278 4 18410857659161966995
43471831 8 18334289838695161514
528886 8 18411131420424938809
53812653 166 18343297046502433064
54173680 148 18265053711436556290
6333449 129 18412824668432005453
7364860 26 18053382102615426030
75552 356 18410293613997172837
8809292 202 18334298707522695547

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
5.54
1.87
0.6
3.97
0.3
0
-0.14
0
-1.09
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
544.791

> <PUBCHEM_SHAPE_VOLUME>
137.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
